2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine

C19H21N5O — CID 111599072

IUPAC2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
SMILESCn1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1
InChIInChI=1S/C19H21N5O/c1-24-14-15(13-22-24)10-11-21-19(20)23-16-6-5-9-18(12-16)25-17-7-3-2-4-8-17/h2-9,12-14H,10-11H2,1H3,(H3,20,21,23)
InChIKeyLMROPGXEKCNVFY-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.18
Rot. Bonds6

About 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine

2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111599072) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111599072
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
SMILESCn1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1
InChIInChI=1S/C19H21N5O/c1-24-14-15(13-22-24)10-11-21-19(20)23-16-6-5-9-18(12-16)25-17-7-3-2-4-8-17/h2-9,12-14H,10-11H2,1H3,(H3,20,21,23)
InChIKeyLMROPGXEKCNVFY-UHFFFAOYSA-N
XLogP3.18
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111800507
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111721761
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119119227
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine (CID 111599072) is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine is Cn1cc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is LMROPGXEKCNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-24-14-15(13-22-24)10-11-21-19(20)23-16-6-5-9-18(12-16)25-17-7-3-2-4-8-17/h2-9,12-14H,10-11H2,1H3,(H3,20,21,23).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine?
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 335.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111599072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).